GENERAL INFO

Title: 000288811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -920.650001241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1281 0.0486 -1.1760 1.1840

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0784 -122.8476 -128.7141 -3.7088 0.5372 1.2559

JOB |

Energies

Energy Value Units
SCF Done: -920.649918849 Eh
Zero-point correction 0.364702 Eh
Thermal correction to Energy 0.384301 Eh
Thermal correction to Enthalpy 0.385245 Eh
Thermal correction to Gibbs Free Energy 0.314925 Eh
Sum of electronic and zero-point Energies -920.285217 Eh
Sum of electronic and thermal Energies -920.265618 Eh
Sum of electronic and thermal Enthalpies -920.264674 Eh
Sum of electronic and thermal Free Energies -920.334993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1396 0.1547 1.1657 1.1842

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4152 -122.7721 -128.4281 3.6216 0.2029 -1.6790

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